MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007607
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007607
RECORD_TITLE: N-ACETYLGLYCYLMETHIONYLGLYCINE ETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: N-ACETYLGLYCYLMETHIONYLGLYCINE ETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H23N3O5S
CH$EXACT_MASS: 333.13584
CH$SMILES: CCOC(=O)CNC(=O)C(CCSC)NC(=O)CNC(C)=O
CH$IUPAC: InChI=1S/C13H23N3O5S/c1-4-21-12(19)8-15-13(20)10(5-6-22-3)16-11(18)7-14-9(2)17/h10H,4-8H2,1-3H3,(H,14,17)(H,15,20)(H,16,18)/t10-/m0/s1
CH$LINK: INCHIKEY
HHRQOICKOIKRLM-JTQLQIEISA-N
AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 15 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0pb9-2970000000-49a7ad4e8089ee7eb1f1
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
42 1.5 15
43 2.1 21
44 1.7 17
55 0.19 2
56 11 110
57 3.9 39
61 5.1 51
67 0.17 2
69 2 20
70 3.1 31
71 3.1 31
72 0.38 4
73 3.8 38
81 1.8 18
82 2.3 23
83 0.19 2
84 1.5 15
85 2.5 25
96 2.2 22
97 0.3 3
98 2.7 27
99 7.4 74
100 4.3 43
104 99.99 999
105 7.3 73
106 3.2 32
111 1.9 19
112 0.15 2
113 2.8 28
114 6.5 65
115 1.9 19
116 0.15 2
125 1.9 19
127 2.2 22
131 2.5 25
138 0.3 3
139 1.6 16
143 6.1 61
149 2.4 24
156 1.38 14
157 2.7 27
158 3 30
159 3.5 35
160 0.78 8
161 6.8 68
167 2.3 23
169 7 70
170 0.15 2
171 4 40
173 1.8 18
183 1.8 18
187 0.24 2
202 2.4 24
203 2.4 24
204 1.8 18
213 0.33 3
217 1.8 18
219 2.1 21
224 10.2 102
230 0.6 6
231 6 60
232 1.6 16
240 4.5 45
254 0.21 2
259 99.8 998
260 16.9 169
261 4 40
272 0.48 5
288 3.4 34
319 2.4 24
333 2.5 25
//